LOTUS: Natural Products Online

Q27252287

[object Object]

Name	Emodin 6,8-dimethyl ether
Wikidata	Q27252287
Mol. formula	C17H14O5
CAS registry number	-
Mol. weight	298.2907

Representations

Temporary LOTUS id	LTS0123748
Name	Emodin 6,8-dimethyl ether
Canonical SMILES	COc1cc(OC)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O
2D SMILES	COc1cc(OC)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O
IUPAC name	1-hydroxy-6,8-dimethoxy-3-methyl-9,10-dihydroanthracene-9,10-dione
InChI	InChI=1S/C17H14O5/c1-8-4-10-14(12(18)5-8)17(20)15-11(16(10)19)6-9(21-2)7-13(15)22-3/h4-7,18H,1-3H3
InChIKey	QJKZQZYKOMVBQO-UHFFFAOYSA-N
Deep SMILES	could not be computed
Murcko Framework	c1ccc2c(c1)Cc3ccccc3C2

Organism taxonomy

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Melanoxylon	Melanoxylon brauna

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Fungi	Basidiomycota	Cortinariaceae	Cortinarius	Cortinarius rufo-olivaceus

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Rhamnaceae	Ventilago	Ventilago denticulata

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Senna	Senna didymobotrya

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Fungi	Ascomycota	Xylariaceae	Xylaria	Xylaria euglossa

Chemical ontology

Pathway	Superclass	Class
Polyketides	Polycyclic aromatic polyketides	Anthraquinones and anthrones

Molecular Properties

Total atom number	36
Heavy atom number	22
Bond count	24
Number of carbons	17
Minimal number of rings	3
Maximal number of rings	6

Molecular Descriptors

NP-likeness score	1.04
Alogp	2.99
Alogp2	8.97
Apol	43.2651
Bpol	21.0529
EccentricConnectivityIndexDescriptor	336
FmfDescriptor	0.6364
Fsp3	0.1765
FragmentComplexityDescriptor	982.05
PetitjeanNumber	0.4444
LipinskiRuleOf5Failures	0
WienerPathNumber	914
Xlogp	2.969
ZagrebIndex	120
TopoPSA	72.83